4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyridin-2-yl)propyl]benzamide

• ChemBase编号: 706622
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N(C(c1ncccc1)CC)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)c1ccccn1
• InChI: InChI=1S/C21H28N2O2/c1-5-19(18-8-6-7-15-22-18)23(4)20(24)17-11-9-16(10-12-17)13-14-21(2,3)25/h6-12,15,19,25H,5,13-14H2,1-4H3
• InChIKey: HOQIQFWQMWRXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyridin-2-yl)propyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyridin-2-yl)propyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(2-pyridinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5995467
• LogD (pH = 7.4): 3.6136463
• Log P: 3.6138294
• 摩尔折射率: 101.1101 cm^3
• 极化性: 38.971725 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7